Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 2/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.37 |
| ▸ | CES2 | O00748 | 1/20 | 0.36 |
| ▸ | CES1 | P23141 | 1/20 | 0.36 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.36 |
| ▸ | GAA | P10253 | 1/20 | 0.36 |
| ▸ | PKM | P14618 | 1/20 | 0.36 |
| ▸ | IDO1 | P14902 | 1/20 | 0.36 |
| ▸ | TDO2 | P48775 | 1/20 | 0.36 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.35 |
| ▸ | ROCK2 | O75116 | 1/20 | 0.35 |
| ▸ | ROCK1 | Q13464 | 1/20 | 0.35 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.35 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.35 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.35 |
| ▸ | GFER | P55789 | 1/20 | 0.35 |
| ▸ | L3MBTL1 | Q9Y468 | 3/20 | 0.35 |
| ▸ | ALOX12 | P18054 | 3/20 | 0.35 |
| ▸ | POLB | P06746 | 2/20 | 0.35 |
| ▸ | NPC1 | O15118 | 2/20 | 0.35 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL4080372 | 0.82 | CES2 (0.46) | TSHRALDH1A1CES2CES1KEAP1 | |
| SCHEMBL10452109 | 0.69 | CES2 (0.43) | TSHRALDH1A1CES2CES1KEAP1 | |
| SCHEMBL27826689 | 0.69 | ALDH1A1 (0.52) | TSHRALDH1A1CES2CES1KEAP1 | |
| SCHEMBL7685599 | 0.66 | ALOX5 (0.41) | TSHRALDH1A1CES2CES1KEAP1 | |
| SCHEMBL10452064 | 0.66 | CES2 (0.40) | TSHRALDH1A1CES2CES1KEAP1 | |
| SCHEMBL4532514 | 0.65 | ROCK1 (0.44) | ALDH1A1GAAPKMNPSR1ROCK2 | |
| SCHEMBL334423 | 0.64 | ALDH1A1 (0.60) | TSHRALDH1A1ROCK2ROCK1POLB | |
| SCHEMBL10493058 | 0.64 | ALOX5 (0.45) | TSHRALDH1A1CES2CES1KEAP1 | |
| SCHEMBL23200065 | 0.63 | CNR1 (0.64) | ALDH1A1L3MBTL1POLBNPC1RAB9A | |
| Pyridine SCHEMBL30437342 | 0.63 | TSHR (0.47) | TSHRALDH1A1CES2CES1KEAP1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2485731-A1 | HETEROCYCLIC COMPOUNDS USEFUL AS PDK1 INHIBITORS | Millennium Pharmaceuticals, Inc. (US) | 2012-08-15 | — | — | EP | disclosed |
| WO-2011044157-A1 | HETEROCYCLIC COMPOUNDS USEFUL AS PDK1 INHIBITORS | BIOGEN IDEC MA INC. (US) | 2011-04-14 | — | — | WO | disclosed |